Materials Data on Ba(ClO)2 by Materials Project

doi:10.17188/1719641

Title: Materials Data on Ba(ClO)2 by Materials Project

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Abstract

Ba(OCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to four O and five Cl atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.79 Å. There are a spread of Ba–Cl bond distances ranging from 3.22–3.48 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ba and two equivalent Cl atoms. There are one shorter (2.41 Å) and one longer (2.45 Å) O–Cl bond lengths. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Ba and two Cl atoms. There are one shorter (2.41 Å) and one longer (2.48 Å) O–Cl bond lengths. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a 1-coordinate geometry to four equivalent Ba and one O atom. In the second Cl site, Cl is bonded in a 4-coordinate geometry to one Ba and three O atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1182380

DOE Contract Number:: AC02-05CH11231; EDCBEE

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Ba(ClO)2; Ba-Cl-O

OSTI Identifier:: 1719641

DOI:: https://doi.org/10.17188/1719641

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                    The Materials Project. Materials Data on Ba(ClO)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1719641.

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                    The Materials Project. Materials Data on Ba(ClO)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1719641

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                    The Materials Project. 2020.  
"Materials Data on Ba(ClO)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1719641.  https://www.osti.gov/servlets/purl/1719641. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1719641,

  title        = {Materials Data on Ba(ClO)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba(OCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to four O and five Cl atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.79 Å. There are a spread of Ba–Cl bond distances ranging from 3.22–3.48 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ba and two equivalent Cl atoms. There are one shorter (2.41 Å) and one longer (2.45 Å) O–Cl bond lengths. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Ba and two Cl atoms. There are one shorter (2.41 Å) and one longer (2.48 Å) O–Cl bond lengths. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a 1-coordinate geometry to four equivalent Ba and one O atom. In the second Cl site, Cl is bonded in a 4-coordinate geometry to one Ba and three O atoms.},

  doi          = {10.17188/1719641},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1719641

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